3-chloro-N-(4-methoxyphenyl)-2-nitroaniline

C13H11ClN2O3 — CID 71609935

IUPAC3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
SMILESCOc1ccc(Nc2cccc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11ClN2O3/c1-19-10-7-5-9(6-8-10)15-12-4-2-3-11(14)13(12)16(17)18/h2-8,15H,1H3
InChIKeyKPXMOHMQCLQOJZ-UHFFFAOYSA-N
MW278.70 g/mol
LogP4.00
Rot. Bonds4

About 3-chloro-N-(4-methoxyphenyl)-2-nitroaniline

3-chloro-N-(4-methoxyphenyl)-2-nitroaniline (PubChem CID 71609935) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is 3-chloro-N-(4-methoxyphenyl)-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
PubChem CID71609935
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
SMILESCOc1ccc(Nc2cccc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11ClN2O3/c1-19-10-7-5-9(6-8-10)15-12-4-2-3-11(14)13(12)16(17)18/h2-8,15H,1H3
InChIKeyKPXMOHMQCLQOJZ-UHFFFAOYSA-N
XLogP4.00
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 54.00
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

3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80768624
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
3-chloro-N-(4-ethylphenyl)-2-nitroaniline
CID 113459244
3-chloro-N-(3-chlorophenyl)-2-nitroaniline
CID 113459239
3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645657
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755
7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836597
N-(2-bromophenyl)-3-chloro-2-nitroaniline
CID 104838746
N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
CID 107622617
1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 104839121
3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 107623575
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-methoxyphenyl)-2-nitroaniline?
The IUPAC name of 3-chloro-N-(4-methoxyphenyl)-2-nitroaniline (CID 71609935) is 3-chloro-N-(4-methoxyphenyl)-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-(4-methoxyphenyl)-2-nitroaniline?
The canonical SMILES for 3-chloro-N-(4-methoxyphenyl)-2-nitroaniline is COc1ccc(Nc2cccc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 3-chloro-N-(4-methoxyphenyl)-2-nitroaniline?
The InChIKey is KPXMOHMQCLQOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-19-10-7-5-9(6-8-10)15-12-4-2-3-11(14)13(12)16(17)18/h2-8,15H,1H3.
What are the key properties of 3-chloro-N-(4-methoxyphenyl)-2-nitroaniline?
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline has a molecular weight of 278.70 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-methoxyphenyl)-2-nitroaniline is sourced from PubChem (CID 71609935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).