bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate

C21H20N2O7 — CID 141323190

IUPACbis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
SMILESCC1(c2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2C2(C)CC2)CC1
InChIInChI=1S/C21H20N2O7/c1-20(7-8-20)15-11-13(22(25)26)3-5-17(15)29-19(24)30-18-6-4-14(23(27)28)12-16(18)21(2)9-10-21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyZXNPPDVZHKQVLK-UHFFFAOYSA-N
MW412.40 g/mol
LogP5.18
Rot. Bonds6

About bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate

bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate (PubChem CID 141323190) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
PubChem CID141323190
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namebis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
SMILESCC1(c2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2C2(C)CC2)CC1
InChIInChI=1S/C21H20N2O7/c1-20(7-8-20)15-11-13(22(25)26)3-5-17(15)29-19(24)30-18-6-4-14(23(27)28)12-16(18)21(2)9-10-21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyZXNPPDVZHKQVLK-UHFFFAOYSA-N
XLogP5.18
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate
CID 162350988
8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 86182345
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate
CID 174691673
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
(2-chloro-4-nitrophenyl) acetate
CID 14345185
bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
CID 164884062
1-(2-methoxy-5-nitrophenyl)adamantane
CID 5305343
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate
CID 166059479
O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate
CID 72735076

Frequently Asked Questions

What is the IUPAC name of bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate (CID 141323190) is bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate is CC1(c2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2C2(C)CC2)CC1.
What is the InChIKey of bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate?
The InChIKey is ZXNPPDVZHKQVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-20(7-8-20)15-11-13(22(25)26)3-5-17(15)29-19(24)30-18-6-4-14(23(27)28)12-16(18)21(2)9-10-21/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate?
bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate has a molecular weight of 412.40 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate is sourced from PubChem (CID 141323190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).