2-chloro-N-(3-methoxypropyl)-6-nitroaniline

C10H13ClN2O3 — CID 62084770

IUPAC2-chloro-N-(3-methoxypropyl)-6-nitroaniline
SMILESCOCCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3/c1-16-7-3-6-12-10-8(11)4-2-5-9(10)13(14)15/h2,4-5,12H,3,6-7H2,1H3
InChIKeyPPHVDABSXOKOGV-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.70
Rot. Bonds6

About 2-chloro-N-(3-methoxypropyl)-6-nitroaniline

2-chloro-N-(3-methoxypropyl)-6-nitroaniline (PubChem CID 62084770) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 2-chloro-N-(3-methoxypropyl)-6-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(3-methoxypropyl)-6-nitroaniline
PubChem CID62084770
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name2-chloro-N-(3-methoxypropyl)-6-nitroaniline
SMILESCOCCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3/c1-16-7-3-6-12-10-8(11)4-2-5-9(10)13(14)15/h2,4-5,12H,3,6-7H2,1H3
InChIKeyPPHVDABSXOKOGV-UHFFFAOYSA-N
XLogP2.70
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-octylaniline
CID 115569026
4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol
CID 106245890
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
N-(5-methoxypentyl)-2-methyl-6-nitroaniline
CID 113230154
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62085327
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751
6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide
CID 3138172
N-[2-(2-chloro-6-nitroanilino)ethyl]methanesulfonamide
CID 62085852

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methoxypropyl)-6-nitroaniline?
The IUPAC name of 2-chloro-N-(3-methoxypropyl)-6-nitroaniline (CID 62084770) is 2-chloro-N-(3-methoxypropyl)-6-nitroaniline.
What is the SMILES notation for 2-chloro-N-(3-methoxypropyl)-6-nitroaniline?
The canonical SMILES for 2-chloro-N-(3-methoxypropyl)-6-nitroaniline is COCCCNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(3-methoxypropyl)-6-nitroaniline?
The InChIKey is PPHVDABSXOKOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-16-7-3-6-12-10-8(11)4-2-5-9(10)13(14)15/h2,4-5,12H,3,6-7H2,1H3.
What are the key properties of 2-chloro-N-(3-methoxypropyl)-6-nitroaniline?
2-chloro-N-(3-methoxypropyl)-6-nitroaniline has a molecular weight of 244.68 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methoxypropyl)-6-nitroaniline is sourced from PubChem (CID 62084770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).