carbon dioxide;4-methyl-2-nitro-N-phenylaniline

C14H12N2O4 — CID 91236628

IUPACcarbon dioxide;4-methyl-2-nitro-N-phenylaniline
SMILESCc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.O=C=O
InChIInChI=1S/C13H12N2O2.CO2/c1-10-7-8-12(13(9-10)15(16)17)14-11-5-3-2-4-6-11;2-1-3/h2-9,14H,1H3;
InChIKeyRBYRQAHUWCYZGS-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.06
Rot. Bonds3

About carbon dioxide;4-methyl-2-nitro-N-phenylaniline

carbon dioxide;4-methyl-2-nitro-N-phenylaniline (PubChem CID 91236628) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is carbon dioxide;4-methyl-2-nitro-N-phenylaniline.

Molecular Properties

Compound Namecarbon dioxide;4-methyl-2-nitro-N-phenylaniline
PubChem CID91236628
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Namecarbon dioxide;4-methyl-2-nitro-N-phenylaniline
SMILESCc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.O=C=O
InChIInChI=1S/C13H12N2O2.CO2/c1-10-7-8-12(13(9-10)15(16)17)14-11-5-3-2-4-6-11;2-1-3/h2-9,14H,1H3;
InChIKeyRBYRQAHUWCYZGS-UHFFFAOYSA-N
XLogP3.06
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
1-[4-(4-methyl-2-nitroanilino)phenyl]ethanol
CID 141052687
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
4-anilino-3-nitrobenzoic acid
CID 3824366
2-methyl-5-(4-methyl-2-nitroanilino)benzoic acid
CID 63654393
5-chloro-4-methyl-2-nitro-N-phenylaniline
CID 67032404
4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
CID 89316368
5-(3-methylphenyl)-2-nitro-N-phenylaniline
CID 122581103
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606278

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-methyl-2-nitro-N-phenylaniline?
The IUPAC name of carbon dioxide;4-methyl-2-nitro-N-phenylaniline (CID 91236628) is carbon dioxide;4-methyl-2-nitro-N-phenylaniline.
What is the SMILES notation for carbon dioxide;4-methyl-2-nitro-N-phenylaniline?
The canonical SMILES for carbon dioxide;4-methyl-2-nitro-N-phenylaniline is Cc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.O=C=O.
What is the InChIKey of carbon dioxide;4-methyl-2-nitro-N-phenylaniline?
The InChIKey is RBYRQAHUWCYZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2.CO2/c1-10-7-8-12(13(9-10)15(16)17)14-11-5-3-2-4-6-11;2-1-3/h2-9,14H,1H3;.
What are the key properties of carbon dioxide;4-methyl-2-nitro-N-phenylaniline?
carbon dioxide;4-methyl-2-nitro-N-phenylaniline has a molecular weight of 272.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-methyl-2-nitro-N-phenylaniline is sourced from PubChem (CID 91236628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).