N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide

C9H13N5O3 — CID 540577

IUPACN-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C9H13N5O3/c1-13-5-6(14(16)17)4-7(13)9(15)12-3-2-8(10)11/h4-5H,2-3H2,1H3,(H3,10,11)(H,12,15)
InChIKeyKIQYRLXDGHDTDK-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.01
Rot. Bonds5

About N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 540577) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID540577
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC NameN-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C9H13N5O3/c1-13-5-6(14(16)17)4-7(13)9(15)12-3-2-8(10)11/h4-5H,2-3H2,1H3,(H3,10,11)(H,12,15)
InChIKeyKIQYRLXDGHDTDK-UHFFFAOYSA-N
XLogP-0.01
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 540577) is N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is KIQYRLXDGHDTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-13-5-6(14(16)17)4-7(13)9(15)12-3-2-8(10)11/h4-5H,2-3H2,1H3,(H3,10,11)(H,12,15).
What are the key properties of N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 239.23 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 540577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).