(3,4-dicyclohexyl-2-nitrophenyl)carbamic acid

C19H26N2O4 — CID 175521555

IUPAC(3,4-dicyclohexyl-2-nitrophenyl)carbamic acid
SMILESO=C(O)Nc1ccc(C2CCCCC2)c(C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O4/c22-19(23)20-16-12-11-15(13-7-3-1-4-8-13)17(18(16)21(24)25)14-9-5-2-6-10-14/h11-14,20H,1-10H2,(H,22,23)
InChIKeyYALHPEZSGLGLHT-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.78
Rot. Bonds4

About (3,4-dicyclohexyl-2-nitrophenyl)carbamic acid

(3,4-dicyclohexyl-2-nitrophenyl)carbamic acid (PubChem CID 175521555) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3,4-dicyclohexyl-2-nitrophenyl)carbamic acid.

Molecular Properties

Compound Name(3,4-dicyclohexyl-2-nitrophenyl)carbamic acid
PubChem CID175521555
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(3,4-dicyclohexyl-2-nitrophenyl)carbamic acid
SMILESO=C(O)Nc1ccc(C2CCCCC2)c(C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O4/c22-19(23)20-16-12-11-15(13-7-3-1-4-8-13)17(18(16)21(24)25)14-9-5-2-6-10-14/h11-14,20H,1-10H2,(H,22,23)
InChIKeyYALHPEZSGLGLHT-UHFFFAOYSA-N
XLogP5.78
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dicyclohexyl-2-nitrophenyl)carbamic acid?
The IUPAC name of (3,4-dicyclohexyl-2-nitrophenyl)carbamic acid (CID 175521555) is (3,4-dicyclohexyl-2-nitrophenyl)carbamic acid.
What is the SMILES notation for (3,4-dicyclohexyl-2-nitrophenyl)carbamic acid?
The canonical SMILES for (3,4-dicyclohexyl-2-nitrophenyl)carbamic acid is O=C(O)Nc1ccc(C2CCCCC2)c(C2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of (3,4-dicyclohexyl-2-nitrophenyl)carbamic acid?
The InChIKey is YALHPEZSGLGLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-19(23)20-16-12-11-15(13-7-3-1-4-8-13)17(18(16)21(24)25)14-9-5-2-6-10-14/h11-14,20H,1-10H2,(H,22,23).
What are the key properties of (3,4-dicyclohexyl-2-nitrophenyl)carbamic acid?
(3,4-dicyclohexyl-2-nitrophenyl)carbamic acid has a molecular weight of 346.43 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dicyclohexyl-2-nitrophenyl)carbamic acid is sourced from PubChem (CID 175521555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).