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

C14H13ClN2O3 — CID 3488251

IUPAC2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
SMILESCOc1ccccc1CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H13ClN2O3/c1-20-14-5-3-2-4-10(14)9-16-13-7-6-11(17(18)19)8-12(13)15/h2-8,16H,9H2,1H3
InChIKeyQCSFFDDMEFRMPJ-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.87
Rot. Bonds5

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

2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline (PubChem CID 3488251) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
PubChem CID3488251
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
SMILESCOc1ccccc1CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H13ClN2O3/c1-20-14-5-3-2-4-10(14)9-16-13-7-6-11(17(18)19)8-12(13)15/h2-8,16H,9H2,1H3
InChIKeyQCSFFDDMEFRMPJ-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

2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
CID 61390968
2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline
CID 60504324
N-[(3-chloro-2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 114487380
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline (CID 3488251) is 2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline is COc1ccccc1CNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline?
The InChIKey is QCSFFDDMEFRMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-20-14-5-3-2-4-10(14)9-16-13-7-6-11(17(18)19)8-12(13)15/h2-8,16H,9H2,1H3.
What are the key properties of 2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline?
2-chloro-N-[(2-methoxyphenyl)methyl]-4-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 2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 3488251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).