(3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine

C14H10ClN3O3 — CID 6990616

IUPAC(3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine
SMILESO=[N+]([O-])[C@@H]1C(NOc2ccccc2Cl)=Nc2ccccc21
InChIInChI=1S/C14H10ClN3O3/c15-10-6-2-4-8-12(10)21-17-14-13(18(19)20)9-5-1-3-7-11(9)16-14/h1-8,13H,(H,16,17)/t13-/m0/s1
InChIKeyBWHJILJDXFNDFG-ZDUSSCGKSA-N
MW303.71 g/mol
LogP3.29
Rot. Bonds3

About (3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine

(3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine (PubChem CID 6990616) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is (3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine.

Molecular Properties

Compound Name(3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine
PubChem CID6990616
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Name(3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine
SMILESO=[N+]([O-])[C@@H]1C(NOc2ccccc2Cl)=Nc2ccccc21
InChIInChI=1S/C14H10ClN3O3/c15-10-6-2-4-8-12(10)21-17-14-13(18(19)20)9-5-1-3-7-11(9)16-14/h1-8,13H,(H,16,17)/t13-/m0/s1
InChIKeyBWHJILJDXFNDFG-ZDUSSCGKSA-N
XLogP3.29
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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CID 141071843
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(2-chlorophenyl) nitro hydrogen phosphate
CID 139740859
3-nitro-3H-indazole
CID 173392250
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4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine
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CID 90732303
3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene
CID 170690064
(3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one
CID 95620094
1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole
CID 50999725
N-(2-chlorophenoxy)piperidin-4-amine;hydrochloride
CID 86634616

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine?
The IUPAC name of (3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine (CID 6990616) is (3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine.
What is the SMILES notation for (3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine?
The canonical SMILES for (3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine is O=[N+]([O-])[C@@H]1C(NOc2ccccc2Cl)=Nc2ccccc21.
What is the InChIKey of (3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine?
The InChIKey is BWHJILJDXFNDFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c15-10-6-2-4-8-12(10)21-17-14-13(18(19)20)9-5-1-3-7-11(9)16-14/h1-8,13H,(H,16,17)/t13-/m0/s1.
What are the key properties of (3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine?
(3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine has a molecular weight of 303.71 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-chlorophenoxy)-3-nitro-3H-indol-2-amine is sourced from PubChem (CID 6990616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).