4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline

C14H13ClN2O3 — CID 43425474

IUPAC4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
SMILESCOc1ccccc1CNc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O3/c1-20-14-5-3-2-4-10(14)9-16-11-6-7-12(15)13(8-11)17(18)19/h2-8,16H,9H2,1H3
InChIKeyVXUZSVMOJCGLGN-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.87
Rot. Bonds5

About 4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline

4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline (PubChem CID 43425474) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
PubChem CID43425474
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
SMILESCOc1ccccc1CNc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O3/c1-20-14-5-3-2-4-10(14)9-16-11-6-7-12(15)13(8-11)17(18)19/h2-8,16H,9H2,1H3
InChIKeyVXUZSVMOJCGLGN-UHFFFAOYSA-N
XLogP3.87
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.87
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

4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038
4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107621608
N-[(3-chloro-2-fluorophenyl)methyl]-4-methoxy-3-nitroaniline
CID 114487681
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245726
3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63063133
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816
4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
CID 60721599
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-4-nitroaniline
CID 82865332
1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl)urea
CID 108866532
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline?
The IUPAC name of 4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline (CID 43425474) is 4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline?
The canonical SMILES for 4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline is COc1ccccc1CNc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline?
The InChIKey is VXUZSVMOJCGLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-20-14-5-3-2-4-10(14)9-16-11-6-7-12(15)13(8-11)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline?
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline has a molecular weight of 292.72 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 43425474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).