5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline

C14H14BrClN4O5 — CID 87659403

IUPAC5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])c(Cl)cc1N.Cc1cc([N+](=O)[O-])c(N)cc1Br
InChIInChI=1S/C7H7BrN2O2.C7H7ClN2O3/c1-4-2-7(10(11)12)6(9)3-5(4)8;1-13-7-3-6(10(11)12)4(8)2-5(7)9/h2-3H,9H2,1H3;2-3H,9H2,1H3
InChIKeyAIWQLCYRXYJNNB-UHFFFAOYSA-N
MW433.65 g/mol
LogP4.09
Rot. Bonds3

About 5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline

5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline (PubChem CID 87659403) has the molecular formula C14H14BrClN4O5 and a molecular weight of 433.65 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline.

Molecular Properties

Compound Name5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline
PubChem CID87659403
Molecular FormulaC14H14BrClN4O5
Molecular Weight433.65 g/mol
Exact Mass431.98
IUPAC Name5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])c(Cl)cc1N.Cc1cc([N+](=O)[O-])c(N)cc1Br
InChIInChI=1S/C7H7BrN2O2.C7H7ClN2O3/c1-4-2-7(10(11)12)6(9)3-5(4)8;1-13-7-3-6(10(11)12)4(8)2-5(7)9/h2-3H,9H2,1H3;2-3H,9H2,1H3
InChIKeyAIWQLCYRXYJNNB-UHFFFAOYSA-N
XLogP4.09
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.65
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
5-chloro-2-methoxy-4-methylaniline;4-chloro-5-methyl-2-nitrophenol
CID 160662548
2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin
CID 165072358
ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912
5-bromo-4-chloro-2-methoxyaniline
CID 75537158
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
5-chloro-4-nitro-2-prop-2-enoxyaniline
CID 21075374
2-bromo-5-(5-chloro-2-methyl-4-nitrophenoxy)-1,3-dimethylbenzene
CID 107724224
5-bromo-N,N,4-trimethyl-2-nitroaniline
CID 131143954
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
5-bromo-N-(5-chloro-2-methyl-4-nitrophenyl)-2-methoxybenzamide
CID 2910232
5-bromo-4-methyl-2-nitrophenol
CID 82184524

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline?
The IUPAC name of 5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline (CID 87659403) is 5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline.
What is the SMILES notation for 5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline?
The canonical SMILES for 5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline is COc1cc([N+](=O)[O-])c(Cl)cc1N.Cc1cc([N+](=O)[O-])c(N)cc1Br.
What is the InChIKey of 5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline?
The InChIKey is AIWQLCYRXYJNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2.C7H7ClN2O3/c1-4-2-7(10(11)12)6(9)3-5(4)8;1-13-7-3-6(10(11)12)4(8)2-5(7)9/h2-3H,9H2,1H3;2-3H,9H2,1H3.
What are the key properties of 5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline?
5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline has a molecular weight of 433.65 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline is sourced from PubChem (CID 87659403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).