4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde

C12H14N2O3 — CID 113485606

IUPAC4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde
SMILESCC1(Nc2ccc(C=O)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H14N2O3/c1-12(5-2-6-12)13-10-4-3-9(8-15)7-11(10)14(16)17/h3-4,7-8,13H,2,5-6H2,1H3
InChIKeyMNFNHKSCODVFSL-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.76
Rot. Bonds4

About 4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde

4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde (PubChem CID 113485606) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde
PubChem CID113485606
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde
SMILESCC1(Nc2ccc(C=O)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H14N2O3/c1-12(5-2-6-12)13-10-4-3-9(8-15)7-11(10)14(16)17/h3-4,7-8,13H,2,5-6H2,1H3
InChIKeyMNFNHKSCODVFSL-UHFFFAOYSA-N
XLogP2.76
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.76
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-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
4-[(1-methylcyclobutyl)amino]-3-nitrobenzonitrile
CID 115765446
4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid
CID 113485552
4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
CID 55193171
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 113485572
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile
CID 113485627
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114696945
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde (CID 113485606) is 4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde is CC1(Nc2ccc(C=O)cc2[N+](=O)[O-])CCC1.
What is the InChIKey of 4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde?
The InChIKey is MNFNHKSCODVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(5-2-6-12)13-10-4-3-9(8-15)7-11(10)14(16)17/h3-4,7-8,13H,2,5-6H2,1H3.
What are the key properties of 4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde?
4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde has a molecular weight of 234.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 113485606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).