4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde

C13H12N2O4 — CID 61422393

IUPAC4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde
SMILESCN(Cc1ccoc1)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4/c1-14(7-11-4-5-19-9-11)12-3-2-10(8-16)6-13(12)15(17)18/h2-6,8-9H,7H2,1H3
InChIKeyRBXRUTXCASLKLL-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.64
Rot. Bonds5

About 4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde

4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde (PubChem CID 61422393) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde
PubChem CID61422393
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde
SMILESCN(Cc1ccoc1)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4/c1-14(7-11-4-5-19-9-11)12-3-2-10(8-16)6-13(12)15(17)18/h2-6,8-9H,7H2,1H3
InChIKeyRBXRUTXCASLKLL-UHFFFAOYSA-N
XLogP2.64
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 47357912
4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde
CID 9182519
4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde
CID 60913384
6-chloro-N-(furan-3-ylmethyl)-N-methyl-3-nitropyridin-2-amine
CID 61422627
4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde
CID 63712229
1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622993
2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile
CID 43122011
4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde
CID 60658726
4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
2-chloro-6-[furan-3-ylmethyl(methyl)amino]benzaldehyde
CID 61422339
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde
CID 54995395

Frequently Asked Questions

What is the IUPAC name of 4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde (CID 61422393) is 4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde is CN(Cc1ccoc1)c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde?
The InChIKey is RBXRUTXCASLKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-14(7-11-4-5-19-9-11)12-3-2-10(8-16)6-13(12)15(17)18/h2-6,8-9H,7H2,1H3.
What are the key properties of 4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde?
4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde has a molecular weight of 260.25 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 61422393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).