4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde

C14H18N2O3 — CID 78907044

IUPAC4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
SMILESCC1CCCCC1Nc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-10-4-2-3-5-12(10)15-13-7-6-11(9-17)8-14(13)16(18)19/h6-10,12,15H,2-5H2,1H3
InChIKeyLYRSZZXQPPGNHG-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.40
Rot. Bonds4

About 4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde

4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde (PubChem CID 78907044) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
PubChem CID78907044
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
SMILESCC1CCCCC1Nc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-10-4-2-3-5-12(10)15-13-7-6-11(9-17)8-14(13)16(18)19/h6-10,12,15H,2-5H2,1H3
InChIKeyLYRSZZXQPPGNHG-UHFFFAOYSA-N
XLogP3.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 116736905
methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95690016
4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline
CID 16959579
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
CID 65341912
2,4-dimethyl-N-(2-methylcyclohexyl)-5-nitroaniline
CID 104757489
4-(cyclohexylmethylamino)-3-nitrobenzaldehyde
CID 78907006
3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde
CID 83105604
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde (CID 78907044) is 4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde is CC1CCCCC1Nc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde?
The InChIKey is LYRSZZXQPPGNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-4-2-3-5-12(10)15-13-7-6-11(9-17)8-14(13)16(18)19/h6-10,12,15H,2-5H2,1H3.
What are the key properties of 4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde?
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde has a molecular weight of 262.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 78907044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).