4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde

C12H16N2O3 — CID 78906939

IUPAC4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
SMILESCC(C)C(C)Nc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-8(2)9(3)13-11-5-4-10(7-15)6-12(11)14(16)17/h4-9,13H,1-3H3
InChIKeyNKASFJCKVJOCNR-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.86
Rot. Bonds5

About 4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde

4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde (PubChem CID 78906939) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
PubChem CID78906939
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
SMILESCC(C)C(C)Nc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-8(2)9(3)13-11-5-4-10(7-15)6-12(11)14(16)17/h4-9,13H,1-3H3
InChIKeyNKASFJCKVJOCNR-UHFFFAOYSA-N
XLogP2.86
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.86
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

3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
CID 83108306
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
CID 9109260
3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde
CID 83105128
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
ethyl 2-(4-formyl-2-nitroanilino)propanoate
CID 83105127
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde
CID 83105125
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde
CID 113485606

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde?
The IUPAC name of 4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde (CID 78906939) is 4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde is CC(C)C(C)Nc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde?
The InChIKey is NKASFJCKVJOCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(2)9(3)13-11-5-4-10(7-15)6-12(11)14(16)17/h4-9,13H,1-3H3.
What are the key properties of 4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde?
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde has a molecular weight of 236.27 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde is sourced from PubChem (CID 78906939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).