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

C10H13IN2O3 — CID 60767123

IUPAC4-iodo-N-(3-methoxypropyl)-2-nitroaniline
SMILESCOCCCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13IN2O3/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
InChIKeyNXOCGTSHWLVNOY-UHFFFAOYSA-N
MW336.13 g/mol
LogP2.65
Rot. Bonds6

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

4-iodo-N-(3-methoxypropyl)-2-nitroaniline (PubChem CID 60767123) has the molecular formula C10H13IN2O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is 4-iodo-N-(3-methoxypropyl)-2-nitroaniline.

Molecular Properties

Compound Name4-iodo-N-(3-methoxypropyl)-2-nitroaniline
PubChem CID60767123
Molecular FormulaC10H13IN2O3
Molecular Weight336.13 g/mol
Exact Mass336.00
IUPAC Name4-iodo-N-(3-methoxypropyl)-2-nitroaniline
SMILESCOCCCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13IN2O3/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
InChIKeyNXOCGTSHWLVNOY-UHFFFAOYSA-N
XLogP2.65
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

N'-(4-iodo-2-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83029878
3-(4-iodo-2-nitroanilino)propyl acetate
CID 126688448
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
CID 95446704
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline
CID 113368842
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(3-methoxypropyl)-2-nitroaniline?
The IUPAC name of 4-iodo-N-(3-methoxypropyl)-2-nitroaniline (CID 60767123) is 4-iodo-N-(3-methoxypropyl)-2-nitroaniline.
What is the SMILES notation for 4-iodo-N-(3-methoxypropyl)-2-nitroaniline?
The canonical SMILES for 4-iodo-N-(3-methoxypropyl)-2-nitroaniline is COCCCNc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 4-iodo-N-(3-methoxypropyl)-2-nitroaniline?
The InChIKey is NXOCGTSHWLVNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O3/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-iodo-N-(3-methoxypropyl)-2-nitroaniline?
4-iodo-N-(3-methoxypropyl)-2-nitroaniline has a molecular weight of 336.13 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(3-methoxypropyl)-2-nitroaniline is sourced from PubChem (CID 60767123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).