4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline

C12H17ClN2O2 — CID 43781661

IUPAC4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
SMILESCCC(Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H17ClN2O2/c1-4-10(8(2)3)14-11-6-5-9(13)7-12(11)15(16)17/h5-8,10,14H,4H2,1-3H3
InChIKeySFDNJVJLZAVVTN-UHFFFAOYSA-N
MW256.73 g/mol
LogP4.09
Rot. Bonds5

About 4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline

4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline (PubChem CID 43781661) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
PubChem CID43781661
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
SMILESCCC(Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H17ClN2O2/c1-4-10(8(2)3)14-11-6-5-9(13)7-12(11)15(16)17/h5-8,10,14H,4H2,1-3H3
InChIKeySFDNJVJLZAVVTN-UHFFFAOYSA-N
XLogP4.09
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 54.09
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-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
4-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 65048341
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
4-chloro-2-nitro-N-octan-2-ylaniline
CID 43686347
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
CID 43218013
4-[1-(4-chloro-2-nitroanilino)propyl]phenol
CID 43686336
2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864
2-fluoro-5-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline?
The IUPAC name of 4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline (CID 43781661) is 4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline?
The canonical SMILES for 4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline is CCC(Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline?
The InChIKey is SFDNJVJLZAVVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-4-10(8(2)3)14-11-6-5-9(13)7-12(11)15(16)17/h5-8,10,14H,4H2,1-3H3.
What are the key properties of 4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline?
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline has a molecular weight of 256.73 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline is sourced from PubChem (CID 43781661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).