(5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate

C17H22N2O4 — CID 523205

IUPAC(5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate
SMILESC=C(C)C1CCC(C)CC1OC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O4/c1-11(2)13-9-8-12(3)10-16(13)23-17(20)18-14-6-4-5-7-15(14)19(21)22/h4-7,12-13,16H,1,8-10H2,2-3H3,(H,18,20)
InChIKeyMMHUSMJEBKAWJI-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.52
Rot. Bonds4

About (5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate

(5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate (PubChem CID 523205) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate.

Molecular Properties

Compound Name(5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate
PubChem CID523205
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate
SMILESC=C(C)C1CCC(C)CC1OC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O4/c1-11(2)13-9-8-12(3)10-16(13)23-17(20)18-14-6-4-5-7-15(14)19(21)22/h4-7,12-13,16H,1,8-10H2,2-3H3,(H,18,20)
InChIKeyMMHUSMJEBKAWJI-UHFFFAOYSA-N
XLogP4.52
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230407
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230404
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate
CID 129231029
prop-2-enyl N-(2-nitrophenyl)carbamate
CID 127503250
1-(2-nitrophenyl)-3-propylurea
CID 31682023
1-(2-nitrophenyl)-3-propoxyurea
CID 5118634
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
N-cyclopropyl-2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9053004
(3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine
CID 59992362

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate?
The IUPAC name of (5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate (CID 523205) is (5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate.
What is the SMILES notation for (5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate?
The canonical SMILES for (5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate is C=C(C)C1CCC(C)CC1OC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate?
The InChIKey is MMHUSMJEBKAWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(2)13-9-8-12(3)10-16(13)23-17(20)18-14-6-4-5-7-15(14)19(21)22/h4-7,12-13,16H,1,8-10H2,2-3H3,(H,18,20).
What are the key properties of (5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate?
(5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate has a molecular weight of 318.37 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate is sourced from PubChem (CID 523205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).