2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde

C13H16N2O3 — CID 62860800

IUPAC2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
SMILESCN(CC1CCC1)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C13H16N2O3/c1-14(8-10-3-2-4-10)13-6-5-12(15(17)18)7-11(13)9-16/h5-7,9-10H,2-4,8H2,1H3
InChIKeyZQPRNNZRPCBFKH-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.64
Rot. Bonds5

About 2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde

2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde (PubChem CID 62860800) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
PubChem CID62860800
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
SMILESCN(CC1CCC1)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C13H16N2O3/c1-14(8-10-3-2-4-10)13-6-5-12(15(17)18)7-11(13)9-16/h5-7,9-10H,2-4,8H2,1H3
InChIKeyZQPRNNZRPCBFKH-UHFFFAOYSA-N
XLogP2.64
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde
CID 79309983
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76950933
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133288024
2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642895
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde
CID 61426633
3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile
CID 54997101
4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde
CID 63712229
2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
CID 61449006

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde?
The IUPAC name of 2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde (CID 62860800) is 2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde is CN(CC1CCC1)c1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde?
The InChIKey is ZQPRNNZRPCBFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14(8-10-3-2-4-10)13-6-5-12(15(17)18)7-11(13)9-16/h5-7,9-10H,2-4,8H2,1H3.
What are the key properties of 2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde?
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde has a molecular weight of 248.28 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde is sourced from PubChem (CID 62860800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).