N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline

C12H12N2O3 — CID 115884754

IUPACN-[(3-methylfuran-2-yl)methyl]-3-nitroaniline
SMILESCc1ccoc1CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O3/c1-9-5-6-17-12(9)8-13-10-3-2-4-11(7-10)14(15)16/h2-7,13H,8H2,1H3
InChIKeyFPGVWVUAEFLRBU-UHFFFAOYSA-N
MW232.24 g/mol
LogP3.11
Rot. Bonds4

About N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline

N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline (PubChem CID 115884754) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[(3-methylfuran-2-yl)methyl]-3-nitroaniline
PubChem CID115884754
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC NameN-[(3-methylfuran-2-yl)methyl]-3-nitroaniline
SMILESCc1ccoc1CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O3/c1-9-5-6-17-12(9)8-13-10-3-2-4-11(7-10)14(15)16/h2-7,13H,8H2,1H3
InChIKeyFPGVWVUAEFLRBU-UHFFFAOYSA-N
XLogP3.11
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline
CID 113488635
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
CID 65245480
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline
CID 60720600
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine
CID 106886933
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
1-(3-nitroanilino)propan-2-one
CID 141021170
3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717912
1-(3-nitroanilino)propan-2-ol
CID 43500225
1-[3-[(3-methylfuran-2-yl)methylamino]phenyl]pyrrolidin-2-one
CID 115652503

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline?
The IUPAC name of N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline (CID 115884754) is N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline?
The canonical SMILES for N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline is Cc1ccoc1CNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline?
The InChIKey is FPGVWVUAEFLRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-9-5-6-17-12(9)8-13-10-3-2-4-11(7-10)14(15)16/h2-7,13H,8H2,1H3.
What are the key properties of N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline?
N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline has a molecular weight of 232.24 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline is sourced from PubChem (CID 115884754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).