N-hexan-3-yl-2,4-dinitroaniline

C12H17N3O4 — CID 62045431

IUPACN-hexan-3-yl-2,4-dinitroaniline
SMILESCCCC(CC)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-3-5-9(4-2)13-11-7-6-10(14(16)17)8-12(11)15(18)19/h6-9,13H,3-5H2,1-2H3
InChIKeyFVRIRZHFRBIUPQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.49
Rot. Bonds7

About N-hexan-3-yl-2,4-dinitroaniline

N-hexan-3-yl-2,4-dinitroaniline (PubChem CID 62045431) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-hexan-3-yl-2,4-dinitroaniline.

Molecular Properties

Compound NameN-hexan-3-yl-2,4-dinitroaniline
PubChem CID62045431
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-hexan-3-yl-2,4-dinitroaniline
SMILESCCCC(CC)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-3-5-9(4-2)13-11-7-6-10(14(16)17)8-12(11)15(18)19/h6-9,13H,3-5H2,1-2H3
InChIKeyFVRIRZHFRBIUPQ-UHFFFAOYSA-N
XLogP3.49
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.49
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

N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
2-chloro-N-heptan-3-yl-4-nitroaniline
CID 63944330
4-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
N-heptan-3-yl-4-methoxy-2-nitroaniline
CID 63947328
3-(2-fluoro-4-nitroanilino)pentan-1-ol
CID 113240569
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
CID 63199546
N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 55030968

Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-2,4-dinitroaniline?
The IUPAC name of N-hexan-3-yl-2,4-dinitroaniline (CID 62045431) is N-hexan-3-yl-2,4-dinitroaniline.
What is the SMILES notation for N-hexan-3-yl-2,4-dinitroaniline?
The canonical SMILES for N-hexan-3-yl-2,4-dinitroaniline is CCCC(CC)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-hexan-3-yl-2,4-dinitroaniline?
The InChIKey is FVRIRZHFRBIUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-5-9(4-2)13-11-7-6-10(14(16)17)8-12(11)15(18)19/h6-9,13H,3-5H2,1-2H3.
What are the key properties of N-hexan-3-yl-2,4-dinitroaniline?
N-hexan-3-yl-2,4-dinitroaniline has a molecular weight of 267.28 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-2,4-dinitroaniline is sourced from PubChem (CID 62045431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).