bis(4-nitrophenyl) hexanedioate;ethanamine;ethane

C22H29N3O8 — CID 145050607

IUPACbis(4-nitrophenyl) hexanedioate;ethanamine;ethane
SMILESCC.CCN.O=C(CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O8.C2H7N.C2H6/c21-17(27-15-9-5-13(6-10-15)19(23)24)3-1-2-4-18(22)28-16-11-7-14(8-12-16)20(25)26;1-2-3;1-2/h5-12H,1-4H2;2-3H2,1H3;1-2H3
InChIKeyMQFSRDWJBLOIOF-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.57
Rot. Bonds9

About bis(4-nitrophenyl) hexanedioate;ethanamine;ethane

bis(4-nitrophenyl) hexanedioate;ethanamine;ethane (PubChem CID 145050607) has the molecular formula C22H29N3O8 and a molecular weight of 463.49 g/mol. Its IUPAC name is bis(4-nitrophenyl) hexanedioate;ethanamine;ethane.

Molecular Properties

Compound Namebis(4-nitrophenyl) hexanedioate;ethanamine;ethane
PubChem CID145050607
Molecular FormulaC22H29N3O8
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC Namebis(4-nitrophenyl) hexanedioate;ethanamine;ethane
SMILESCC.CCN.O=C(CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O8.C2H7N.C2H6/c21-17(27-15-9-5-13(6-10-15)19(23)24)3-1-2-4-18(22)28-16-11-7-14(8-12-16)20(25)26;1-2-3;1-2/h5-12H,1-4H2;2-3H2,1H3;1-2H3
InChIKeyMQFSRDWJBLOIOF-UHFFFAOYSA-N
XLogP4.57
TPSA164.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
(4-nitrophenyl) 3-butanoylsulfanylpropanoate
CID 57131365
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophenyl) hexanedioate;ethanamine;ethane?
The IUPAC name of bis(4-nitrophenyl) hexanedioate;ethanamine;ethane (CID 145050607) is bis(4-nitrophenyl) hexanedioate;ethanamine;ethane.
What is the SMILES notation for bis(4-nitrophenyl) hexanedioate;ethanamine;ethane?
The canonical SMILES for bis(4-nitrophenyl) hexanedioate;ethanamine;ethane is CC.CCN.O=C(CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis(4-nitrophenyl) hexanedioate;ethanamine;ethane?
The InChIKey is MQFSRDWJBLOIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8.C2H7N.C2H6/c21-17(27-15-9-5-13(6-10-15)19(23)24)3-1-2-4-18(22)28-16-11-7-14(8-12-16)20(25)26;1-2-3;1-2/h5-12H,1-4H2;2-3H2,1H3;1-2H3.
What are the key properties of bis(4-nitrophenyl) hexanedioate;ethanamine;ethane?
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane has a molecular weight of 463.49 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrophenyl) hexanedioate;ethanamine;ethane is sourced from PubChem (CID 145050607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).