2-chloro-N-heptan-3-yl-4-nitroaniline

C13H19ClN2O2 — CID 63944330

IUPAC2-chloro-N-heptan-3-yl-4-nitroaniline
SMILESCCCCC(CC)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-3-5-6-10(4-2)15-13-8-7-11(16(17)18)9-12(13)14/h7-10,15H,3-6H2,1-2H3
InChIKeyMIQKQINIUDDWDS-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.63
Rot. Bonds7

About 2-chloro-N-heptan-3-yl-4-nitroaniline

2-chloro-N-heptan-3-yl-4-nitroaniline (PubChem CID 63944330) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-chloro-N-heptan-3-yl-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-heptan-3-yl-4-nitroaniline
PubChem CID63944330
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name2-chloro-N-heptan-3-yl-4-nitroaniline
SMILESCCCCC(CC)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-3-5-6-10(4-2)15-13-8-7-11(16(17)18)9-12(13)14/h7-10,15H,3-6H2,1-2H3
InChIKeyMIQKQINIUDDWDS-UHFFFAOYSA-N
XLogP4.63
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
CID 80704672
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
N-heptan-3-yl-4-methoxy-2-nitroaniline
CID 63947328
4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43078532
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 20980486
3-(2-fluoro-4-nitroanilino)pentan-1-ol
CID 113240569
2-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 43078501
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-heptan-3-yl-4-nitroaniline?
The IUPAC name of 2-chloro-N-heptan-3-yl-4-nitroaniline (CID 63944330) is 2-chloro-N-heptan-3-yl-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-heptan-3-yl-4-nitroaniline?
The canonical SMILES for 2-chloro-N-heptan-3-yl-4-nitroaniline is CCCCC(CC)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-heptan-3-yl-4-nitroaniline?
The InChIKey is MIQKQINIUDDWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-3-5-6-10(4-2)15-13-8-7-11(16(17)18)9-12(13)14/h7-10,15H,3-6H2,1-2H3.
What are the key properties of 2-chloro-N-heptan-3-yl-4-nitroaniline?
2-chloro-N-heptan-3-yl-4-nitroaniline has a molecular weight of 270.76 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-heptan-3-yl-4-nitroaniline is sourced from PubChem (CID 63944330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).