bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol

C30H35ClN2O10 — CID 158839322

IUPACbis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol
SMILESC1=CCC=C1.C1=CCC=C1.CCCO.CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO5.C7H4ClNO4.2C5H6.C3H8O/c1-2-7-15-10(12)16-9-5-3-8(4-6-9)11(13)14;8-7(10)13-6-3-1-5(2-4-6)9(11)12;2*1-2-4-5-3-1;1-2-3-4/h3-6H,2,7H2,1H3;1-4H;2*1-4H,5H2;4H,2-3H2,1H3
InChIKeyIYAOVVFHEKXHKJ-UHFFFAOYSA-N
MW619.07 g/mol
LogP8.25
Rot. Bonds7

About bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol

bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol (PubChem CID 158839322) has the molecular formula C30H35ClN2O10 and a molecular weight of 619.07 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol
PubChem CID158839322
Molecular FormulaC30H35ClN2O10
Molecular Weight619.07 g/mol
Exact Mass618.20
IUPAC Namebis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol
SMILESC1=CCC=C1.C1=CCC=C1.CCCO.CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO5.C7H4ClNO4.2C5H6.C3H8O/c1-2-7-15-10(12)16-9-5-3-8(4-6-9)11(13)14;8-7(10)13-6-3-1-5(2-4-6)9(11)12;2*1-2-4-5-3-1;1-2-3-4/h3-6H,2,7H2,1H3;1-4H;2*1-4H,5H2;4H,2-3H2,1H3
InChIKeyIYAOVVFHEKXHKJ-UHFFFAOYSA-N
XLogP8.25
TPSA168.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.07
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decyl (4-nitrophenyl) carbonate
CID 139808256
2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol
CID 158310905
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617
9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane
CID 155748779
[2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
CID 90147012

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol?
The IUPAC name of bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol (CID 158839322) is bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol.
What is the SMILES notation for bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol?
The canonical SMILES for bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol is C1=CCC=C1.C1=CCC=C1.CCCO.CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol?
The InChIKey is IYAOVVFHEKXHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5.C7H4ClNO4.2C5H6.C3H8O/c1-2-7-15-10(12)16-9-5-3-8(4-6-9)11(13)14;8-7(10)13-6-3-1-5(2-4-6)9(11)12;2*1-2-4-5-3-1;1-2-3-4/h3-6H,2,7H2,1H3;1-4H;2*1-4H,5H2;4H,2-3H2,1H3.
What are the key properties of bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol?
bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol has a molecular weight of 619.07 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol is sourced from PubChem (CID 158839322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).