2-(2-chloro-6-nitroanilino)-N-propylpropanamide

C12H16ClN3O3 — CID 62085502

IUPAC2-(2-chloro-6-nitroanilino)-N-propylpropanamide
SMILESCCCNC(=O)C(C)Nc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-3-7-14-12(17)8(2)15-11-9(13)5-4-6-10(11)16(18)19/h4-6,8,15H,3,7H2,1-2H3,(H,14,17)
InChIKeyBYRBNICJZARMEQ-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.57
Rot. Bonds6

About 2-(2-chloro-6-nitroanilino)-N-propylpropanamide

2-(2-chloro-6-nitroanilino)-N-propylpropanamide (PubChem CID 62085502) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(2-chloro-6-nitroanilino)-N-propylpropanamide.

Molecular Properties

Compound Name2-(2-chloro-6-nitroanilino)-N-propylpropanamide
PubChem CID62085502
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-(2-chloro-6-nitroanilino)-N-propylpropanamide
SMILESCCCNC(=O)C(C)Nc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-3-7-14-12(17)8(2)15-11-9(13)5-4-6-10(11)16(18)19/h4-6,8,15H,3,7H2,1-2H3,(H,14,17)
InChIKeyBYRBNICJZARMEQ-UHFFFAOYSA-N
XLogP2.57
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-chloro-6-nitro-N-pent-1-yn-3-ylaniline
CID 106231232
methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
CID 62083904
N-(2-chloro-6-nitrophenyl)propanamide
CID 69018595
2-(3-methyl-4-nitroanilino)-N-propylpropanamide
CID 60969921
2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide
CID 80800878
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100510404
2-chloro-6-nitro-N-octylaniline
CID 115569026
2-(3-cyano-4-nitroanilino)-N-propylpropanamide
CID 115500237
2-(5-cyano-2-nitroanilino)-N-propylpropanamide
CID 104713564

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-nitroanilino)-N-propylpropanamide?
The IUPAC name of 2-(2-chloro-6-nitroanilino)-N-propylpropanamide (CID 62085502) is 2-(2-chloro-6-nitroanilino)-N-propylpropanamide.
What is the SMILES notation for 2-(2-chloro-6-nitroanilino)-N-propylpropanamide?
The canonical SMILES for 2-(2-chloro-6-nitroanilino)-N-propylpropanamide is CCCNC(=O)C(C)Nc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-chloro-6-nitroanilino)-N-propylpropanamide?
The InChIKey is BYRBNICJZARMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-3-7-14-12(17)8(2)15-11-9(13)5-4-6-10(11)16(18)19/h4-6,8,15H,3,7H2,1-2H3,(H,14,17).
What are the key properties of 2-(2-chloro-6-nitroanilino)-N-propylpropanamide?
2-(2-chloro-6-nitroanilino)-N-propylpropanamide has a molecular weight of 285.73 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-nitroanilino)-N-propylpropanamide is sourced from PubChem (CID 62085502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).