5-butanimidoyl-2-nitroaniline

C10H13N3O2 — CID 174476630

IUPAC5-butanimidoyl-2-nitroaniline
SMILES[H]/N=C(\CCC)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H13N3O2/c1-2-3-8(11)7-4-5-10(13(14)15)9(12)6-7/h4-6,11H,2-3,12H2,1H3/b11-8+
InChIKeyRFUKXDFXRNWFDR-DHZHZOJOSA-N
MW207.23 g/mol
LogP2.34
Rot. Bonds4

About 5-butanimidoyl-2-nitroaniline

5-butanimidoyl-2-nitroaniline (PubChem CID 174476630) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 5-butanimidoyl-2-nitroaniline.

Molecular Properties

Compound Name5-butanimidoyl-2-nitroaniline
PubChem CID174476630
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name5-butanimidoyl-2-nitroaniline
SMILES[H]/N=C(\CCC)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H13N3O2/c1-2-3-8(11)7-4-5-10(13(14)15)9(12)6-7/h4-6,11H,2-3,12H2,1H3/b11-8+
InChIKeyRFUKXDFXRNWFDR-DHZHZOJOSA-N
XLogP2.34
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline
CID 174464964
1-(6-methyl-5-nitro-2-pyridinyl)butan-1-imine
CID 174573971
3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide
CID 62683042
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
3-amino-4-nitrophenol;ethane
CID 142035460
3-amino-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 62681590
3-amino-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 62682092
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzamide
CID 63656778
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
3-amino-N-(cyclohexylmethyl)-N-methyl-4-nitrobenzamide
CID 62681600
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide
CID 113304064

Frequently Asked Questions

What is the IUPAC name of 5-butanimidoyl-2-nitroaniline?
The IUPAC name of 5-butanimidoyl-2-nitroaniline (CID 174476630) is 5-butanimidoyl-2-nitroaniline.
What is the SMILES notation for 5-butanimidoyl-2-nitroaniline?
The canonical SMILES for 5-butanimidoyl-2-nitroaniline is [H]/N=C(\CCC)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 5-butanimidoyl-2-nitroaniline?
The InChIKey is RFUKXDFXRNWFDR-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-2-3-8(11)7-4-5-10(13(14)15)9(12)6-7/h4-6,11H,2-3,12H2,1H3/b11-8+.
What are the key properties of 5-butanimidoyl-2-nitroaniline?
5-butanimidoyl-2-nitroaniline has a molecular weight of 207.23 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanimidoyl-2-nitroaniline is sourced from PubChem (CID 174476630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).