ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate

C16H13N5O7 — CID 169328647

IUPACethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N5O7/c1-2-28-16(25)18-9-4-3-7(5-10(9)21(26)27)20-11(22)6-8-12(13(20)17)15(24)19-14(8)23/h3-6H,2,17H2,1H3,(H,18,25)(H,19,23,24)
InChIKeyJIDFUJWQNWPZAK-UHFFFAOYSA-N
MW387.31 g/mol
LogP0.78
Rot. Bonds4

About ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate

ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate (PubChem CID 169328647) has the molecular formula C16H13N5O7 and a molecular weight of 387.31 g/mol. Its IUPAC name is ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate
PubChem CID169328647
Molecular FormulaC16H13N5O7
Molecular Weight387.31 g/mol
Exact Mass387.08
IUPAC Nameethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N5O7/c1-2-28-16(25)18-9-4-3-7(5-10(9)21(26)27)20-11(22)6-8-12(13(20)17)15(24)19-14(8)23/h3-6H,2,17H2,1H3,(H,18,25)(H,19,23,24)
InChIKeyJIDFUJWQNWPZAK-UHFFFAOYSA-N
XLogP0.78
TPSA175.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate
CID 169330074
4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331377
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-ethoxyphenyl]acetamide
CID 169327446
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
CID 144511742
4-amino-5-(4-bromo-3-ethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327552
N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxyphenyl]methanesulfonamide
CID 169327804
N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methylphenyl]-2-(dimethylamino)acetamide
CID 169328395
ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
CID 90017833
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate?
The IUPAC name of ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate (CID 169328647) is ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate.
What is the SMILES notation for ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate?
The canonical SMILES for ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate is CCOC(=O)Nc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate?
The InChIKey is JIDFUJWQNWPZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O7/c1-2-28-16(25)18-9-4-3-7(5-10(9)21(26)27)20-11(22)6-8-12(13(20)17)15(24)19-14(8)23/h3-6H,2,17H2,1H3,(H,18,25)(H,19,23,24).
What are the key properties of ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate?
ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate has a molecular weight of 387.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate is sourced from PubChem (CID 169328647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).