2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde

C14H14N2O4 — CID 61426633

IUPAC2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde
SMILESCc1occc1CN(C)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C14H14N2O4/c1-10-11(5-6-20-10)8-15(2)14-4-3-13(16(18)19)7-12(14)9-17/h3-7,9H,8H2,1-2H3
InChIKeyCHKHYMUBJYRVBW-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.95
Rot. Bonds5

About 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde

2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde (PubChem CID 61426633) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde
PubChem CID61426633
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde
SMILESCc1occc1CN(C)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C14H14N2O4/c1-10-11(5-6-20-10)8-15(2)14-4-3-13(16(18)19)7-12(14)9-17/h3-7,9H,8H2,1-2H3
InChIKeyCHKHYMUBJYRVBW-UHFFFAOYSA-N
XLogP2.95
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-fluoro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde
CID 61426683
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline
CID 80752921
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde
CID 114064075
2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
CID 61449006
1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104529580
2-chloro-6-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde
CID 61426535
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde
CID 61426585
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
CID 61372789
5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 62515703

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde?
The IUPAC name of 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde (CID 61426633) is 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde is Cc1occc1CN(C)c1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde?
The InChIKey is CHKHYMUBJYRVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-10-11(5-6-20-10)8-15(2)14-4-3-13(16(18)19)7-12(14)9-17/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde?
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde has a molecular weight of 274.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde is sourced from PubChem (CID 61426633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).