N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline

C12H12N2O3 — CID 113488635

IUPACN-[(3-methylfuran-2-yl)methyl]-4-nitroaniline
SMILESCc1ccoc1CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O3/c1-9-6-7-17-12(9)8-13-10-2-4-11(5-3-10)14(15)16/h2-7,13H,8H2,1H3
InChIKeyCTZLNQZISWZGCC-UHFFFAOYSA-N
MW232.24 g/mol
LogP3.11
Rot. Bonds4

About N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline

N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline (PubChem CID 113488635) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-methylfuran-2-yl)methyl]-4-nitroaniline
PubChem CID113488635
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC NameN-[(3-methylfuran-2-yl)methyl]-4-nitroaniline
SMILESCc1ccoc1CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O3/c1-9-6-7-17-12(9)8-13-10-2-4-11(5-3-10)14(15)16/h2-7,13H,8H2,1H3
InChIKeyCTZLNQZISWZGCC-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]-3-nitroaniline
CID 115884754
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
4-N,4-N-diethyl-1-N-[(3-methylfuran-2-yl)methyl]benzene-1,4-diamine
CID 115742858
N,N-dimethyl-2-[4-[(3-methylfuran-2-yl)methylamino]phenyl]acetamide
CID 115652552
4-nitro-N-(1,2-oxazol-3-ylmethyl)aniline
CID 79492288
4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956234
3,5-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline
CID 113242993
N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115652446
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 55170524

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline?
The IUPAC name of N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline (CID 113488635) is N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline is Cc1ccoc1CNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline?
The InChIKey is CTZLNQZISWZGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-9-6-7-17-12(9)8-13-10-2-4-11(5-3-10)14(15)16/h2-7,13H,8H2,1H3.
What are the key properties of N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline?
N-[(3-methylfuran-2-yl)methyl]-4-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]-4-nitroaniline is sourced from PubChem (CID 113488635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).