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

C13H19ClN2O2 — CID 63944332

IUPAC4-chloro-N-heptan-3-yl-2-nitroaniline
SMILESCCCCC(CC)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-3-5-6-11(4-2)15-12-8-7-10(14)9-13(12)16(17)18/h7-9,11,15H,3-6H2,1-2H3
InChIKeySFJIWMACMIAFEK-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.63
Rot. Bonds7

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

4-chloro-N-heptan-3-yl-2-nitroaniline (PubChem CID 63944332) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-chloro-N-heptan-3-yl-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-heptan-3-yl-2-nitroaniline
PubChem CID63944332
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name4-chloro-N-heptan-3-yl-2-nitroaniline
SMILESCCCCC(CC)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-3-5-6-11(4-2)15-12-8-7-10(14)9-13(12)16(17)18/h7-9,11,15H,3-6H2,1-2H3
InChIKeySFJIWMACMIAFEK-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

N-heptan-3-yl-4-methoxy-2-nitroaniline
CID 63947328
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CID 43080388
2-chloro-N-heptan-3-yl-4-nitroaniline
CID 63944330
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
CID 43218013
4-[1-(4-chloro-2-nitroanilino)propyl]phenol
CID 43686336
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-heptan-3-yl-2-nitroaniline?
The IUPAC name of 4-chloro-N-heptan-3-yl-2-nitroaniline (CID 63944332) is 4-chloro-N-heptan-3-yl-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-heptan-3-yl-2-nitroaniline?
The canonical SMILES for 4-chloro-N-heptan-3-yl-2-nitroaniline is CCCCC(CC)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-heptan-3-yl-2-nitroaniline?
The InChIKey is SFJIWMACMIAFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-3-5-6-11(4-2)15-12-8-7-10(14)9-13(12)16(17)18/h7-9,11,15H,3-6H2,1-2H3.
What are the key properties of 4-chloro-N-heptan-3-yl-2-nitroaniline?
4-chloro-N-heptan-3-yl-2-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 4-chloro-N-heptan-3-yl-2-nitroaniline is sourced from PubChem (CID 63944332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).