(4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine

C16H16N4O4 — CID 91328366

IUPAC(4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine
SMILESCCNC(=O)Oc1ccc([N+](=O)[O-])cc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C9H10N2O4.C7H6N2/c1-2-10-9(12)15-8-5-3-7(4-6-8)11(13)14;1-2-6-3-5-9-7(6)8-4-1/h3-6H,2H2,1H3,(H,10,12);1-5H,(H,8,9)
InChIKeySXKHAVKZEFMZLT-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.27
Rot. Bonds3

About (4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine

(4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine (PubChem CID 91328366) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name(4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine
PubChem CID91328366
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name(4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine
SMILESCCNC(=O)Oc1ccc([N+](=O)[O-])cc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C9H10N2O4.C7H6N2/c1-2-10-9(12)15-8-5-3-7(4-6-8)11(13)14;1-2-6-3-5-9-7(6)8-4-1/h3-6H,2H2,1H3,(H,10,12);1-5H,(H,8,9)
InChIKeySXKHAVKZEFMZLT-UHFFFAOYSA-N
XLogP3.27
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
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

N-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875107
N-(4-phenoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 141025097
N-[4-(4-methoxyphenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162640227
3-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]urea (2)
CID 121225767
3-(4-(4-methoxyphenyl)piperazin-1-yl)methyl-1H-pyrrolo[2,3-b]pyridine
CID 9905249
3-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-1H-pyrrolo[2,3-b]pyridine
CID 44370058
N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 44612039
N-(4-(Trifluoromethoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 49781877
1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 68518851
Urea, N-(1-methylethyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N'-[4-(trifluoromethoxy)phenyl]-
CID 72204420
1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 118732103
1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 118732105

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of (4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine (CID 91328366) is (4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for (4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for (4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine is CCNC(=O)Oc1ccc([N+](=O)[O-])cc1.c1cnc2[nH]ccc2c1.
What is the InChIKey of (4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SXKHAVKZEFMZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4.C7H6N2/c1-2-10-9(12)15-8-5-3-7(4-6-8)11(13)14;1-2-6-3-5-9-7(6)8-4-1/h3-6H,2H2,1H3,(H,10,12);1-5H,(H,8,9).
What are the key properties of (4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine?
(4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine has a molecular weight of 328.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-ethylcarbamate;1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 91328366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).