3-chloroaniline;2-chloro-4-nitroaniline

C12H11Cl2N3O2 — CID 159343483

IUPAC3-chloroaniline;2-chloro-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1Cl.Nc1cccc(Cl)c1
InChIInChI=1S/C6H5ClN2O2.C6H6ClN/c7-5-3-4(9(10)11)1-2-6(5)8;7-5-2-1-3-6(8)4-5/h1-3H,8H2;1-4H,8H2
InChIKeyLGKQOZNBADJHLB-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.75
Rot. Bonds1

About 3-chloroaniline;2-chloro-4-nitroaniline

3-chloroaniline;2-chloro-4-nitroaniline (PubChem CID 159343483) has the molecular formula C12H11Cl2N3O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-chloroaniline;2-chloro-4-nitroaniline.

Molecular Properties

Compound Name3-chloroaniline;2-chloro-4-nitroaniline
PubChem CID159343483
Molecular FormulaC12H11Cl2N3O2
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-chloroaniline;2-chloro-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1Cl.Nc1cccc(Cl)c1
InChIInChI=1S/C6H5ClN2O2.C6H6ClN/c7-5-3-4(9(10)11)1-2-6(5)8;7-5-2-1-3-6(8)4-5/h1-3H,8H2;1-4H,8H2
InChIKeyLGKQOZNBADJHLB-UHFFFAOYSA-N
XLogP3.75
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
(2-amino-5-nitrophenyl)-(3-chlorophenyl)methanone
CID 5231026
2-chloro-4-nitroaniline;naphthalen-2-ol
CID 70601980
cyclopropane;3-nitroaniline
CID 175468087
3-[(2-chloro-4-nitrophenyl)methylsulfinyl]aniline
CID 81181364
4-chloro-2-(2-chloro-4-nitrophenoxy)aniline
CID 67390461
1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene
CID 141059072
2-[C-(3-chlorophenyl)carbonohydrazonoyl]-4-nitroaniline
CID 86733096
3-[(2-chloro-5-nitrophenoxy)methyl]aniline
CID 114308462
1,3-dinitrobenzene;3-methylaniline
CID 158923372
3-nitroaniline;(3-nitrophenyl)azanium;perchlorate
CID 139070143
N,2-dichloro-4-nitroaniline
CID 57242965

Frequently Asked Questions

What is the IUPAC name of 3-chloroaniline;2-chloro-4-nitroaniline?
The IUPAC name of 3-chloroaniline;2-chloro-4-nitroaniline (CID 159343483) is 3-chloroaniline;2-chloro-4-nitroaniline.
What is the SMILES notation for 3-chloroaniline;2-chloro-4-nitroaniline?
The canonical SMILES for 3-chloroaniline;2-chloro-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1Cl.Nc1cccc(Cl)c1.
What is the InChIKey of 3-chloroaniline;2-chloro-4-nitroaniline?
The InChIKey is LGKQOZNBADJHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2.C6H6ClN/c7-5-3-4(9(10)11)1-2-6(5)8;7-5-2-1-3-6(8)4-5/h1-3H,8H2;1-4H,8H2.
What are the key properties of 3-chloroaniline;2-chloro-4-nitroaniline?
3-chloroaniline;2-chloro-4-nitroaniline has a molecular weight of 300.15 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroaniline;2-chloro-4-nitroaniline is sourced from PubChem (CID 159343483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).