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

C10H13ClN2O3 — CID 43089839

IUPAC4-chloro-N-(3-methoxypropyl)-2-nitroaniline
SMILESCOCCCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3/c1-16-6-2-5-12-9-4-3-8(11)7-10(9)13(14)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyCVNOWYKQJBPJHZ-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.70
Rot. Bonds6

About 4-chloro-N-(3-methoxypropyl)-2-nitroaniline

4-chloro-N-(3-methoxypropyl)-2-nitroaniline (PubChem CID 43089839) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxypropyl)-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-(3-methoxypropyl)-2-nitroaniline
PubChem CID43089839
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name4-chloro-N-(3-methoxypropyl)-2-nitroaniline
SMILESCOCCCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3/c1-16-6-2-5-12-9-4-3-8(11)7-10(9)13(14)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyCVNOWYKQJBPJHZ-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

4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
CID 95446704
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
CID 144946226
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline
CID 63237720
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
2-(4-chloro-2-nitroanilino)ethyl-ethylazanium
CID 3267348

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methoxypropyl)-2-nitroaniline?
The IUPAC name of 4-chloro-N-(3-methoxypropyl)-2-nitroaniline (CID 43089839) is 4-chloro-N-(3-methoxypropyl)-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-(3-methoxypropyl)-2-nitroaniline?
The canonical SMILES for 4-chloro-N-(3-methoxypropyl)-2-nitroaniline is COCCCNc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(3-methoxypropyl)-2-nitroaniline?
The InChIKey is CVNOWYKQJBPJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-16-6-2-5-12-9-4-3-8(11)7-10(9)13(14)15/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 4-chloro-N-(3-methoxypropyl)-2-nitroaniline?
4-chloro-N-(3-methoxypropyl)-2-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 4-chloro-N-(3-methoxypropyl)-2-nitroaniline is sourced from PubChem (CID 43089839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).