[diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate

C11H17ClN4O4 — CID 145219096

IUPAC[diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
SMILESNC(N)(Cl)OC(=O)NCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H17ClN4O4/c12-11(13,14)20-10(19)15-6-2-1-3-7-16-8(17)4-5-9(16)18/h4-5H,1-3,6-7,13-14H2,(H,15,19)
InChIKeyIMYQCNBTCXJVFC-UHFFFAOYSA-N
MW304.73 g/mol
LogP-0.42
Rot. Bonds7

About [diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate

[diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate (PubChem CID 145219096) has the molecular formula C11H17ClN4O4 and a molecular weight of 304.73 g/mol. Its IUPAC name is [diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate.

Molecular Properties

Compound Name[diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
PubChem CID145219096
Molecular FormulaC11H17ClN4O4
Molecular Weight304.73 g/mol
Exact Mass304.09
IUPAC Name[diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
SMILESNC(N)(Cl)OC(=O)NCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H17ClN4O4/c12-11(13,14)20-10(19)15-6-2-1-3-7-16-8(17)4-5-9(16)18/h4-5H,1-3,6-7,13-14H2,(H,15,19)
InChIKeyIMYQCNBTCXJVFC-UHFFFAOYSA-N
XLogP-0.42
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?
The IUPAC name of [diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate (CID 145219096) is [diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate.
What is the SMILES notation for [diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?
The canonical SMILES for [diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate is NC(N)(Cl)OC(=O)NCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of [diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?
The InChIKey is IMYQCNBTCXJVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O4/c12-11(13,14)20-10(19)15-6-2-1-3-7-16-8(17)4-5-9(16)18/h4-5H,1-3,6-7,13-14H2,(H,15,19).
What are the key properties of [diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate?
[diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate has a molecular weight of 304.73 g/mol, XLogP of -0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate is sourced from PubChem (CID 145219096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).