N-[(4-methoxyphenyl)methyl]-3-nitroaniline

C14H14N2O3 — CID 2987203

IUPACN-[(4-methoxyphenyl)methyl]-3-nitroaniline
SMILESCOc1ccc(CNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H14N2O3/c1-19-14-7-5-11(6-8-14)10-15-12-3-2-4-13(9-12)16(17)18/h2-9,15H,10H2,1H3
InChIKeyKEAKJFQOFXVQFJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.22
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-3-nitroaniline

N-[(4-methoxyphenyl)methyl]-3-nitroaniline (PubChem CID 2987203) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-nitroaniline
PubChem CID2987203
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-nitroaniline
SMILESCOc1ccc(CNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H14N2O3/c1-19-14-7-5-11(6-8-14)10-15-12-3-2-4-13(9-12)16(17)18/h2-9,15H,10H2,1H3
InChIKeyKEAKJFQOFXVQFJ-UHFFFAOYSA-N
XLogP3.22
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-nitroaniline?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-nitroaniline (CID 2987203) is N-[(4-methoxyphenyl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-nitroaniline?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-nitroaniline is COc1ccc(CNc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-nitroaniline?
The InChIKey is KEAKJFQOFXVQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-19-14-7-5-11(6-8-14)10-15-12-3-2-4-13(9-12)16(17)18/h2-9,15H,10H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-nitroaniline?
N-[(4-methoxyphenyl)methyl]-3-nitroaniline has a molecular weight of 258.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 2987203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).