1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone

C10H14N4O3 — CID 28740871

IUPAC1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)N1CCCNCC1
InChIInChI=1S/C10H14N4O3/c15-10(13-4-1-2-11-3-5-13)9-6-8(7-12-9)14(16)17/h6-7,11-12H,1-5H2
InChIKeyUBRLYYYDKLMEIF-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.36
Rot. Bonds2

About 1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone

1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone (PubChem CID 28740871) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
PubChem CID28740871
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)N1CCCNCC1
InChIInChI=1S/C10H14N4O3/c15-10(13-4-1-2-11-3-5-13)9-6-8(7-12-9)14(16)17/h6-7,11-12H,1-5H2
InChIKeyUBRLYYYDKLMEIF-UHFFFAOYSA-N
XLogP0.36
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 55185703
(4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259688
3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 63133663
2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615664
[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 80661294
methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 78919737
[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 79831471
[4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119516709
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone
CID 119415865
(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119644172

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone (CID 28740871) is 1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone is O=C(c1cc([N+](=O)[O-])c[nH]1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone?
The InChIKey is UBRLYYYDKLMEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c15-10(13-4-1-2-11-3-5-13)9-6-8(7-12-9)14(16)17/h6-7,11-12H,1-5H2.
What are the key properties of 1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone?
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone has a molecular weight of 238.25 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 28740871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).