2-(3-methyl-4-nitro-N-propylanilino)acetic acid

C12H16N2O4 — CID 61009102

IUPAC2-(3-methyl-4-nitro-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H16N2O4/c1-3-6-13(8-12(15)16)10-4-5-11(14(17)18)9(2)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyVAMZPDCFUJYYRX-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.20
Rot. Bonds6

About 2-(3-methyl-4-nitro-N-propylanilino)acetic acid

2-(3-methyl-4-nitro-N-propylanilino)acetic acid (PubChem CID 61009102) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(3-methyl-4-nitro-N-propylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-4-nitro-N-propylanilino)acetic acid
PubChem CID61009102
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-(3-methyl-4-nitro-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H16N2O4/c1-3-6-13(8-12(15)16)10-4-5-11(14(17)18)9(2)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyVAMZPDCFUJYYRX-UHFFFAOYSA-N
XLogP2.20
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
CID 63672077
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
2-(3-chloro-4-methyl-N-propylanilino)acetic acid
CID 83561354
2-(3-methyl-N-propylanilino)acetic acid
CID 83559836
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 114900637
4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitro-N-propylanilino)acetic acid?
The IUPAC name of 2-(3-methyl-4-nitro-N-propylanilino)acetic acid (CID 61009102) is 2-(3-methyl-4-nitro-N-propylanilino)acetic acid.
What is the SMILES notation for 2-(3-methyl-4-nitro-N-propylanilino)acetic acid?
The canonical SMILES for 2-(3-methyl-4-nitro-N-propylanilino)acetic acid is CCCN(CC(=O)O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-(3-methyl-4-nitro-N-propylanilino)acetic acid?
The InChIKey is VAMZPDCFUJYYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-6-13(8-12(15)16)10-4-5-11(14(17)18)9(2)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-methyl-4-nitro-N-propylanilino)acetic acid?
2-(3-methyl-4-nitro-N-propylanilino)acetic acid has a molecular weight of 252.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitro-N-propylanilino)acetic acid is sourced from PubChem (CID 61009102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).